Hi Lachele,
One quick thing - what version of gfortran are you using?
gfortran -v
All the best
Ross
> -----Original Message-----
> From: owner-amber-developers.scripps.edu [mailto:owner-amber-
> developers.scripps.edu] On Behalf Of Lachele Foley
> Sent: Monday, November 03, 2008 11:58 AM
> To: amber-developers.scripps.edu
> Subject: amber-developers: Two build/test issues
>
> The actual problems are near the end, and plainly marked, but I'm
> including other info because I figure you'll want it. I fear I've
> neglected some critical step, but I can't see it. If not, then here are a
> couple issues for you. If so, apologies in advance...
>
>
> keats:src>echo $AMBERHOME
> /usr/local/programs/amber11
>
> keats:src>pwd
> /usr/local/programs/amber11/src
>
> keats:src>echo $MPI_HOME
> /opt/scali
>
> keats:src>echo $PATH
> <snip>:/usr/local/programs/amber11/exe:<snip>
> <no other amber in path>
>
> keats:src>./configure_at gcc
> <snip>
> The configuration file, config.h, was successfully created.
> <snip>
>
> keats:src>make -f Makefile_at
> <snip>
> Installation of AmberTools, version 1.2 is complete at Mon Nov 3 14:01:06
> EST 2008.
>
> keats:src>cd ../test ; make -f Makefile_at test
> <snip>
> Finished test suite for AmberTools
> keats:test>mv TEST_FAILURES.diff AmberTools_TEST_FAILURES.diff
> keats:test>more AmberTools_TEST_FAILURES.diff
> <looks normal>
>
> keats:test>make -f Makefile_at clean
> keats:test>cd ../src ; make -f Makefile_at clean
>
> keats:src>./configure_amber gfortran
> <snip>
> The configuration file, config_amber.h, was successfully created.
>
> keats:src>make serial
> <snip>
> Installation of Amber11 (serial) is complete at Mon Nov 3 14:17:56 EST
> 2008.
>
>
> ==========================
> The first issue
> ==========================
> keats:src>cd ../test ; make test
> <snip>
> cd qmmm2/pure_QM_MD && ./Run.nma_md_qmgb1
> Segmentation fault
> ./Run.nma_md_qmgb1: Program error
> make: *** [test.sander.QMMM.nopar] Error 1
>
> keats:test>cp TEST_FAILURES.diff Serial_TEST_FAILURES.diff
>
> keats:test>cd ../src/ ; make clean
> keats:src>./configure_amber -scali gfortran
> <snip>
> The configuration file, config_amber.h, was successfully created.
>
> keats:src>make clean
> <again just for good measure>
>
>
> ==========================
> The second issue
> ==========================
> keats:src>make parallel
> <snip>
> cp ../netcdf/include/*.mod .
> cp ../netcdf/bin/ncdump ../../exe
> touch netcdf.o
> cpp -traditional -I/opt/scali/include -P -xassembler-with-cpp -
> Dsecond=ambsecond -DBINTRAJ -DMPI ncsu-umbrella.f > _ncsu-umbrella.f
> gfortran -c -O3 -fno-second-underscore -ffree-form -o ncsu-umbrella.o
> _ncsu-umbrella.f
> cpp -traditional -I/opt/scali/include -P -xassembler-with-cpp -
> Dsecond=ambsecond -DBINTRAJ -DMPI ncsu-abmd-hooks.f > _ncsu-abmd-hooks
> .f
> gfortran -c -O3 -fno-second-underscore -ffree-form -o ncsu-abmd-hooks.o
> _ncsu-abmd-hooks.f
> cpp -traditional -I/opt/scali/include -P -xassembler-with-cpp -
> Dsecond=ambsecond -DBINTRAJ -DMPI ncsu-smd-hooks.f > _ncsu-smd-hooks.f
> gfortran -c -O3 -fno-second-underscore -ffree-form -o ncsu-smd-hooks.o
> _ncsu-smd-hooks.f
> cpp -traditional -I/opt/scali/include -P -xassembler-with-cpp -
> Dsecond=ambsecond -DBINTRAJ -DMPI mt19937.f > _mt19937.f
> gfortran -c -O0 -fno-second-underscore -ffree-form -o mt19937.o
> _mt19937.f
> _mt19937.f:324.30:
>
> data temper_b /z'EFC60000'/
> 1
> Error: Arithmetic overflow converting INTEGER(8) to INTEGER(4) at (1)
> _mt19937.f:323.30:
>
> data temper_a /z'9D2C5680'/
> 1
> Error: Arithmetic overflow converting INTEGER(8) to INTEGER(4) at (1)
> _mt19937.f:321.30:
>
> data matrix_a /z'9908B0DF'/
> 1
> Error: Arithmetic overflow converting INTEGER(8) to INTEGER(4) at (1)
> _mt19937.f:271.28:
>
> data msb1_d /z'80000000'/
> 1
> Error: Arithmetic overflow converting INTEGER(8) to INTEGER(4) at (1)
> make[1]: *** [mt19937.o] Error 1
> make[1]: Leaving directory `/usr/local/programs/amber11/src/sander'
> make: *** [parallel] Error 2
> keats:src>
>
>
>
>
>
> :-) Lachele
> --
> B. Lachele Foley, PhD '92,'02
> Assistant Research Scientist
> Complex Carbohydrate Research Center, UGA
> 706-542-0263
> lfoley.ccrc.uga.edu
Received on Fri Dec 05 2008 - 10:34:03 PST
